CID 4145641

Dtxsid401147558

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CCC1=NC(=C(C2=C1CCCC2)C#N)SCC(=O)OCC
InChI
InChI=1S/C16H20N2O2S/c1-3-14-12-8-6-5-7-11(12)13(9-17)16(18-14)21-10-15(19)20-4-2/h3-8,10H2,1-2H3
InChIKey
VOVINWJWVIWADL-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.12454 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 166.6
[M+Na]+ 327.11376 177.5
[M+NH4]+ 322.15836 171.0
[M+K]+ 343.08770 166.1
[M-H]- 303.11726 161.0
[M+Na-2H]- 325.09921 167.9
[M]+ 304.12399 166.1
[M]- 304.12509 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.